2 papers
cond-mat.mtrl-sci2020
Prediction of an Extended Ferroelectric Clathrate
Li Zhu, Timothy A. Strobel, R. E. Cohen
Using first-principles calculations, we predict a lightweight room-temperature ferroelectric carbon-boron framework in a host/guest clathrate structure. This ferroelectric clathrat…
cond-mat.mtrl-sci2019
Phase Transition Pathway Sampling via Swarm Intelligence and Graph Theory
Li Zhu, R. E. Cohen, Timothy A. Strobel
The prediction of reaction pathways for solid-solid transformations remains a key challenge. Here, we develop a pathway sampling method via swarm intelligence and graph theory, and…